60475535 -OEChem-04252416573D 46 48 0 0 0 0 0 0 0999 V2000 0.8477 -3.0237 -0.1147 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 1.5625 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 1.2233 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9432 1.9795 -0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -1.1264 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.4945 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2937 -0.0965 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.4654 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -1.1668 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 0.0612 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 0.7542 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -1.0037 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 0.8969 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -1.3725 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 1.4353 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 -0.3227 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 -0.0434 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -1.0723 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 1.1424 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 0.1180 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.5419 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 -1.1245 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 1.0901 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6349 0.7737 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7595 1.5002 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 0.8807 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6310 0.4361 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 1.1917 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -1.9394 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.3843 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 -0.7603 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -1.9218 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 2.0322 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -3.2841 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 -2.0111 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7579 1.9645 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -1.9726 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 -0.9567 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5124 -0.1996 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 0.6227 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 2.4843 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 1.6709 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6896 0.9273 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3109 1.2327 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8221 -0.4546 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8154 0.2088 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 20 2 0 0 0 0 4 26 2 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60475535 > 1 > 1 2 10 5 3 8 6 7 4 9 11 > 37 1 -0.08 10 0.09 11 -0.15 12 -0.15 13 0.08 14 0.44 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.54 21 -0.11 22 -0.15 23 -0.15 24 0.28 26 0.57 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 4 -0.57 5 -0.49 6 -0.57 7 -0.55 8 0.05 9 0.17 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 9 14 21 rings 6 10 17 18 19 22 23 rings 6 8 11 12 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 039AC88F00000001 > 78.5634 > 40.597 > 10 15 18114179739516615843 10165383 225 18410854378709006820 10299344 5 13542466457922268589 10411042 1 17835522614542923694 10670039 82 14620803673907369883 10835480 77 18335701607825383397 11135609 187 18336265636042553563 11181472 205 17058660565229050993 11315181 36 18131073732416174419 11456790 92 12396587295991259437 11638347 137 16081365237847104336 12013929 94 18272933865500017951 12592606 108 9295282837885888317 12664476 115 18411695495671055680 12838862 33 18341317960275195760 13150687 139 18131639971903841822 13533116 47 17241039895158145842 13673619 4 11455890256490679563 14117953 113 18409172125681659500 14251764 18 11097859579667689335 14251764 46 18410573985156745376 14344974 52 17274815913252843864 14428016 86 18412546501097005898 15183329 4 15051737490658022110 15510794 2 18409735062122482858 155225 1 18411700993186691161 15890870 6 18410856581900810968 1754911 235 18131911559712466117 1818759 1 8790887393386924664 18608769 82 18340206396705410586 20554085 129 17167860859647339075 20721686 124 17917998266026827174 20812841 46 18187079530620742666 21033648 29 18339913935486972888 21150785 3 17489304179676835687 221357 26 17703794700241681664 22224240 67 18186802486837075010 23559900 14 18411132568125706001 246663 6 11240000061955246829 24771293 8 18259987042472328453 249057 3 15985099743102090124 34797466 226 17988647359229187311 395649 100 18262233435160012631 4073 2 18186807980591182395 4325135 7 18413108359901861493 5104073 3 18188216381739421371 54039377 194 9727637215417749266 5758199 1 18412547608602735827 59682541 35 18187089477147412347 6201320 215 14129601244246096471 636775 72 18261393309333856221 636775 8 15123501554727228661 67123 10 18412545419034253279 9663363 56 9583520902529830134 > 526.95 30.28 2.19 0.75 6.78 1.25 0 -19.84 -0.94 -1.42 -0.06 -0.14 -0.01 1.48 > 1119.868 > 294.9 > 2 5 10 $$$$